2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide

C12H13FN4O2S — CID 61126794

IUPAC2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCc1nccc(CNS(=O)(=O)c2cc(F)ccc2N)n1
InChIInChI=1S/C12H13FN4O2S/c1-8-15-5-4-10(17-8)7-16-20(18,19)12-6-9(13)2-3-11(12)14/h2-6,16H,7,14H2,1H3
InChIKeyXNOZRDYOLPVEAN-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.98
Rot. Bonds4

About 2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide

2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide (PubChem CID 61126794) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
PubChem CID61126794
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCc1nccc(CNS(=O)(=O)c2cc(F)ccc2N)n1
InChIInChI=1S/C12H13FN4O2S/c1-8-15-5-4-10(17-8)7-16-20(18,19)12-6-9(13)2-3-11(12)14/h2-6,16H,7,14H2,1H3
InChIKeyXNOZRDYOLPVEAN-UHFFFAOYSA-N
XLogP0.98
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 106013682
5-(aminomethyl)-2-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 106013710
4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61125639
2-amino-5-bromo-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3-sulfonamide
CID 62157635
4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61126991
2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61066611
2-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzenesulfonamide
CID 106368938
2-amino-5-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]benzenesulfonamide
CID 62990585
3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine
CID 62533698
3-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 81259080
2-amino-5-fluoro-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333204
2-amino-N-[2-(dimethylamino)ethyl]-5-fluorobenzenesulfonamide
CID 54888461

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide (CID 61126794) is 2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide is Cc1nccc(CNS(=O)(=O)c2cc(F)ccc2N)n1.
What is the InChIKey of 2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is XNOZRDYOLPVEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c1-8-15-5-4-10(17-8)7-16-20(18,19)12-6-9(13)2-3-11(12)14/h2-6,16H,7,14H2,1H3.
What are the key properties of 2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 296.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61126794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).